Zhang BW - Search Results

1

Leveraging the Thermodynamics of Protein Conformations in Drug Discovery.

Zhang BW, Fajer M, Chen W, Moraca F, Wang L. Zhang BW, et al. J Chem Inf Model. 2024 Dec 16. doi: 10.1021/acs.jcim.4c01612. Online ahead of print. J Chem Inf Model. 2024. PMID: 39681511

2

Is the Functional Response of a Receptor Determined by the Thermodynamics of Ligand Binding?

Vögele M, Zhang BW, Kaindl J, Wang L. Vögele M, et al. Among authors: zhang bw. J Chem Theory Comput. 2023 Nov 28;19(22):8414-8422. doi: 10.1021/acs.jctc.3c00899. Epub 2023 Nov 9. J Chem Theory Comput. 2023. PMID: 37943175

3

Conformational Free Energy Changes via an Alchemical Path without Reaction Coordinates.

He P, Zhang BW, Arasteh S, Wang L, Abel R, Levy RM. He P, et al. Among authors: zhang bw. J Phys Chem Lett. 2018 Aug 2;9(15):4428-4435. doi: 10.1021/acs.jpclett.8b01851. Epub 2018 Jul 24. J Phys Chem Lett. 2018. PMID: 30024165 Free PMC article.

4

Solvation Thermodynamics from the Perspective of Endpoints DFT.

Levy RM, Matubayasi N, Zhang BW. Levy RM, et al. Among authors: zhang bw. J Phys Chem B. 2020 Dec 31;124(52):11771-11782. doi: 10.1021/acs.jpcb.0c08988. Epub 2020 Dec 11. J Phys Chem B. 2020. PMID: 33306906 Free PMC article. Review.

5

Protein Loop Conformational Free Energy Changes via an Alchemical Path without Reaction Coordinates.

Arasteh S, Zhang BW, Levy RM. Arasteh S, et al. Among authors: zhang bw. J Phys Chem Lett. 2021 May 13;12(18):4368-4377. doi: 10.1021/acs.jpclett.1c00778. Epub 2021 May 3. J Phys Chem Lett. 2021. PMID: 33938761 Free PMC article.

6

Ligand Binding Thermodynamic Cycles: Hysteresis, the Locally Weighted Histogram Analysis Method, and the Overlapping States Matrix.

Cui D, Zhang BW, Tan Z, Levy RM. Cui D, et al. Among authors: zhang bw. J Chem Theory Comput. 2020 Jan 14;16(1):67-79. doi: 10.1021/acs.jctc.9b00740. Epub 2019 Dec 9. J Chem Theory Comput. 2020. PMID: 31743019 Free PMC article.

7

Connecting free energy surfaces in implicit and explicit solvent: an efficient method to compute conformational and solvation free energies.

Deng N, Zhang BW, Levy RM. Deng N, et al. Among authors: zhang bw. J Chem Theory Comput. 2015 Jun 9;11(6):2868-78. doi: 10.1021/acs.jctc.5b00264. J Chem Theory Comput. 2015. PMID: 26236174 Free PMC article.

8

The Excess Chemical Potential of Water at the Interface with a Protein from End Point Simulations.

Zhang BW, Cui D, Matubayasi N, Levy RM. Zhang BW, et al. J Phys Chem B. 2018 May 3;122(17):4700-4707. doi: 10.1021/acs.jpcb.8b02666. Epub 2018 Apr 23. J Phys Chem B. 2018. PMID: 29634902 Free PMC article.

9

Relationship between Solvation Thermodynamics from IST and DFT Perspectives.

Levy RM, Cui D, Zhang BW, Matubayasi N. Levy RM, et al. Among authors: zhang bw. J Phys Chem B. 2017 Apr 20;121(15):3825-3841. doi: 10.1021/acs.jpcb.6b12889. Epub 2017 Feb 28. J Phys Chem B. 2017. PMID: 28186751 Free PMC article. Review.

10

Stratified UWHAM and Its Stochastic Approximation for Multicanonical Simulations Which Are Far from Equilibrium.

Zhang BW, Deng N, Tan Z, Levy RM. Zhang BW, et al. J Chem Theory Comput. 2017 Oct 10;13(10):4660-4674. doi: 10.1021/acs.jctc.7b00651. Epub 2017 Sep 28. J Chem Theory Comput. 2017. PMID: 28902500 Free PMC article.

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